N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 826037
• Molecular Formular: C13H15FN4O
• Molecular Mass: 262.2828032
• Monoisotopic Mass: 262.12298934
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C13H15FN4O/c14-8-5-9(15-6-8)7-16-13(19)12-10-3-1-2-4-11(10)17-18-12/h1-4,8-9,15H,5-7H2,(H,16,19)(H,17,18)/t8-,9-/m0/s1
• InChIKey: UNGADIRDNNWPQI-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.246011
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4021258
• LogD (pH = 7.4): -0.8828285
• Log P: 0.22935942
• Molar Refractivity: 69.2376 cm^3
• Polarizability: 27.182526 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.14
• LOG S: -2.54
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3